subroutine diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4) use bitmasks BEGIN_DOC ! routine that update the DIAGONAL PART of the alpha/beta two body rdm IN CHEMIST NOTATIONS END_DOC implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int,2) double precision, intent(in) :: c_1(N_states) integer :: occ(N_int*bit_kind_size,2) integer :: n_occ_ab(2) integer :: i,j,h1,h2,istate double precision :: c_1_bis call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) do istate = 1, N_states c_1_bis = c_1(istate) * c_1(istate) do i = 1, n_occ_ab(1) h1 = occ(i,1) do j = 1, n_occ_ab(2) h2 = occ(j,2) big_array(h1,h1,h2,h2,istate) += c_1_bis enddo enddo enddo end subroutine diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4) use bitmasks BEGIN_DOC ! routine that update the DIAGONAL PART of ALL THREE two body rdm IN CHEMIST NOTATIONS END_DOC implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states) double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states) double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int,2) double precision, intent(in) :: c_1(N_states) integer :: occ(N_int*bit_kind_size,2) integer :: n_occ_ab(2) integer :: i,j,h1,h2,istate double precision :: c_1_bis BEGIN_DOC ! no factor 1/2 have to be taken into account as the permutations are already taken into account END_DOC call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) do istate = 1, N_states c_1_bis = c_1(istate) * c_1(istate) do i = 1, n_occ_ab(1) h1 = occ(i,1) do j = 1, n_occ_ab(2) h2 = occ(j,2) big_array_ab(h1,h1,h2,h2,istate) += c_1_bis enddo do j = 1, n_occ_ab(1) h2 = occ(j,1) big_array_aa(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis big_array_aa(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis enddo enddo do i = 1, n_occ_ab(2) h1 = occ(i,2) do j = 1, n_occ_ab(2) h2 = occ(j,2) big_array_bb(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis big_array_bb(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis enddo enddo enddo end subroutine off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS END_DOC implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) double precision, intent(in) :: c_1(N_states),c_2(N_states) integer :: i,j,h1,h2,p1,p2,istate integer :: exc(0:2,2,2) double precision :: phase call get_double_excitation(det_1,det_2,exc,phase,N_int) h1 = exc(1,1,1) h2 = exc(1,1,2) p1 = exc(1,2,1) p2 = exc(1,2,2) do istate = 1, N_states big_array(h1,p1,h2,p2,istate) += c_1(istate) * phase * c_2(istate) ! big_array(p1,h1,p2,h2,istate) += c_1(istate) * phase * c_2(istate) enddo end subroutine off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS END_DOC implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) double precision, intent(in) :: c_1(N_states),c_2(N_states) integer :: occ(N_int*bit_kind_size,2) integer :: n_occ_ab(2) integer :: i,j,h1,h2,istate,p1 integer :: exc(0:2,2,2) double precision :: phase call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) call get_single_excitation(det_1,det_2,exc,phase,N_int) if (exc(0,1,1) == 1) then ! Mono alpha h1 = exc(1,1,1) p1 = exc(1,2,1) do istate = 1, N_states do i = 1, n_occ_ab(2) h2 = occ(i,2) big_array(h1,p1,h2,h2,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase enddo enddo else ! Mono beta h1 = exc(1,1,2) p1 = exc(1,2,2) do istate = 1, N_states do i = 1, n_occ_ab(1) h2 = occ(i,1) big_array(h2,h2,h1,p1,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase enddo enddo endif end subroutine off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4) BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS END_DOC use bitmasks implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) double precision, intent(in) :: c_1(N_states),c_2(N_states) integer :: occ(N_int*bit_kind_size,2) integer :: n_occ_ab(2) integer :: i,j,h1,h2,istate,p1 integer :: exc(0:2,2,2) double precision :: phase call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) call get_single_excitation(det_1,det_2,exc,phase,N_int) if (exc(0,1,1) == 1) then ! Mono alpha h1 = exc(1,1,1) p1 = exc(1,2,1) do istate = 1, N_states do i = 1, n_occ_ab(1) h2 = occ(i,1) big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase enddo enddo else return endif end subroutine off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS END_DOC implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) double precision, intent(in) :: c_1(N_states),c_2(N_states) integer :: occ(N_int*bit_kind_size,2) integer :: n_occ_ab(2) integer :: i,j,h1,h2,istate,p1 integer :: exc(0:2,2,2) double precision :: phase call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) call get_single_excitation(det_1,det_2,exc,phase,N_int) if (exc(0,1,1) == 1) then return else ! Mono beta h1 = exc(1,1,2) p1 = exc(1,2,2) do istate = 1, N_states do i = 1, n_occ_ab(2) h2 = occ(i,2) big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase enddo enddo endif end subroutine off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS END_DOC implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int) double precision, intent(in) :: c_1(N_states),c_2(N_states) integer :: i,j,h1,h2,p1,p2,istate integer :: exc(0:2,2) double precision :: phase call get_double_excitation_spin(det_1,det_2,exc,phase,N_int) h1 =exc(1,1) h2 =exc(2,1) p1 =exc(1,2) p2 =exc(2,2) !print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate) do istate = 1, N_states big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate) big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate) big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate) big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate) enddo end subroutine off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS END_DOC implicit none integer, intent(in) :: dim1,dim2,dim3,dim4 double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states) integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int) double precision, intent(in) :: c_1(N_states),c_2(N_states) integer :: i,j,h1,h2,p1,p2,istate integer :: exc(0:2,2) double precision :: phase call get_double_excitation_spin(det_1,det_2,exc,phase,N_int) h1 =exc(1,1) h2 =exc(2,1) p1 =exc(1,2) p2 =exc(2,2) !print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate) do istate = 1, N_states big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate) big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate) big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate) big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate) enddo end